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ThZnN2

Alexandria ALEX

Alex-ID: agm005709308 · Space group: C2/m (#12)

Basic Information

Formula
ThZnN2
Alex-ID
agm005709308
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.39
ų
Cell a
3.7881
Å
Cell b
6.2381
Å
Cell c
6.1408
Å
α angle
75.74
°
β angle
107.89
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThZnN2
Th
2.00 · 25.0%
Zn
2.00 · 25.0%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0833
eV/atom
Formation energy
-1.0540
eV/atom
Corrected total energy
-57.6431
eV
Raw total energy
-57.6431
eV

Electronic Structure

Indirect band gap
1.2766
eV
Direct band gap
1.4482
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9420_spg12

Decomposition

ThZnN2

Computed at

2023-07-14 17:11:27.493470

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005709308).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005709308
data_agm005709308
_cell_length_a     3.78807
_cell_length_b     6.23807
_cell_length_c     6.14085
_cell_angle_alpha  75.74378
_cell_angle_beta   107.88998
_cell_angle_gamma  90.00629
_cell_volume       133.39108
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Th1 Th 0.05959 0.52691 0.38476 1.00000
  Th2 Th 0.66384 0.97310 0.59366 1.00000
  Zn1 Zn 0.33163 0.45943 0.92793 1.00000
  Zn2 Zn 0.39189 0.04054 0.05049 1.00000
  N1 N 0.20927 0.72588 0.68520 1.00000
  N2 N 0.22580 0.20682 0.71808 1.00000
  N3 N 0.49765 0.29319 0.26036 1.00000
  N4 N 0.51418 0.77413 0.29322 1.00000
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